2-[(E)-but-1-enyl]hexanedioic acid

C10H16O4 — CID 18980848

IUPAC2-[(E)-but-1-enyl]hexanedioic acid
SMILESCC/C=C/C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C10H16O4/c1-2-3-5-8(10(13)14)6-4-7-9(11)12/h3,5,8H,2,4,6-7H2,1H3,(H,11,12)(H,13,14)/b5-3+
InChIKeyGUEXQRLWKULQNB-HWKANZROSA-N
MW200.23 g/mol
LogP1.91
Rot. Bonds7

About 2-[(E)-but-1-enyl]hexanedioic acid

2-[(E)-but-1-enyl]hexanedioic acid (PubChem CID 18980848) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]hexanedioic acid.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]hexanedioic acid
PubChem CID18980848
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2-[(E)-but-1-enyl]hexanedioic acid
SMILESCC/C=C/C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C10H16O4/c1-2-3-5-8(10(13)14)6-4-7-9(11)12/h3,5,8H,2,4,6-7H2,1H3,(H,11,12)(H,13,14)/b5-3+
InChIKeyGUEXQRLWKULQNB-HWKANZROSA-N
XLogP1.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-butylhex-3-enoic acid
CID 20517887
(E)-2-propylhex-3-enoic acid
CID 156873563
2-[(Z)-but-1-enyl]oct-5-enoic acid
CID 174237174
2-[(1Z,4Z)-hepta-1,4-dienyl]decanoic acid
CID 134223187
2-[(E)-henicos-1-enyl]pentanedioic acid
CID 22912638
2-octadec-1-enylpentanedioic acid
CID 74003712
(Z)-2-butylhept-3-enoic acid
CID 166071483
2-hexylhex-3-enedioic acid
CID 142465672
2-[(E)-hex-1-enyl]nonanoic acid
CID 89229549
(Z)-2-propylhept-3-enoic acid
CID 156873646
2-[(Z)-but-1-enyl]propanedioic acid
CID 139985300
2-(ethylamino)hexanedioic acid
CID 88869975

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-1-enyl]hexanedioic acid?
The IUPAC name of 2-[(E)-but-1-enyl]hexanedioic acid (CID 18980848) is 2-[(E)-but-1-enyl]hexanedioic acid.
What is the SMILES notation for 2-[(E)-but-1-enyl]hexanedioic acid?
The canonical SMILES for 2-[(E)-but-1-enyl]hexanedioic acid is CC/C=C/C(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-but-1-enyl]hexanedioic acid?
The InChIKey is GUEXQRLWKULQNB-HWKANZROSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-3-5-8(10(13)14)6-4-7-9(11)12/h3,5,8H,2,4,6-7H2,1H3,(H,11,12)(H,13,14)/b5-3+.
What are the key properties of 2-[(E)-but-1-enyl]hexanedioic acid?
2-[(E)-but-1-enyl]hexanedioic acid has a molecular weight of 200.23 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-1-enyl]hexanedioic acid is sourced from PubChem (CID 18980848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).